Code for generating empirical XYG-form based DFAs and assessing their transferability based on the "Identifying and embedding transferability in data-driven representations of chemical space" paper of Gould, Chan, Dale, Vuckovic
The read.ipynb Jupyter notebook included in this repository provides pedagogical instructions on how to use the code within a Jupyter notebook environment.
Clone this repository and install the required dependencies to run the notebooks:
git clone https://github.com/vuckovic-lab/transferability.git
cd transferability
pip install -r requirements.txt